tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate

C28H31F3N4O6 — CID 146273336

IUPACtert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1cc(-c2cnc3cc(OCC4(F)CN(C(=O)OC(C)(C)C)C4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIInChI=1S/C28H31F3N4O6/c1-27(2,3)41-26(37)34-13-28(31,14-34)15-39-18-7-8-35-19(12-32-22(35)11-18)16-9-20(38-4)23(21(10-16)40-25(29)30)24(36)33-17-5-6-17/h7-12,17,25H,5-6,13-15H2,1-4H3,(H,33,36)
InChIKeyVKCDEVPPOLKJLE-UHFFFAOYSA-N
MW576.57 g/mol
LogP4.84
Rot. Bonds9

About tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 146273336) has the molecular formula C28H31F3N4O6 and a molecular weight of 576.57 g/mol. Its IUPAC name is tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
PubChem CID146273336
Molecular FormulaC28H31F3N4O6
Molecular Weight576.57 g/mol
Exact Mass576.22
IUPAC Nametert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
SMILESCOc1cc(-c2cnc3cc(OCC4(F)CN(C(=O)OC(C)(C)C)C4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIInChI=1S/C28H31F3N4O6/c1-27(2,3)41-26(37)34-13-28(31,14-34)15-39-18-7-8-35-19(12-32-22(35)11-18)16-9-20(38-4)23(21(10-16)40-25(29)30)24(36)33-17-5-6-17/h7-12,17,25H,5-6,13-15H2,1-4H3,(H,33,36)
InChIKeyVKCDEVPPOLKJLE-UHFFFAOYSA-N
XLogP4.84
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate
CID 167665412
tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]-hydroxymethyl]-3-fluoroazetidine-1-carboxylate
CID 146273335
N-cyclopropyl-2-(difluoromethoxy)-4-[7-(2,2-dimethylpropoxy)imidazo[1,2-a]pyridin-3-yl]-6-methoxybenzamide
CID 146275278
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-(7-methoxyimidazo[1,2-a]pyridin-3-yl)benzamide
CID 146275227
N-cyclopropyl-2-(difluoromethoxy)-4-[7-(2-hydroxyethoxy)imidazo[1,2-a]pyridin-3-yl]-6-methoxybenzamide
CID 146273347
N-cyclopropyl-2-(difluoromethoxy)-4-[7-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxybenzamide
CID 146273517
4-[7-(2-aminoethoxy)imidazo[1,2-a]pyridin-3-yl]-N-cyclopropyl-2-(difluoromethoxy)-6-methoxybenzamide
CID 146273253
N-cyclopropyl-2-(difluoromethoxy)-4-[7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-6-methoxybenzamide
CID 146273345
N-cyclopropyl-4-[7-[2-[(2,2-difluoroacetyl)amino]ethoxy]imidazo[1,2-a]pyridin-3-yl]-2-(difluoromethoxy)-6-methoxybenzamide;molecular hydrogen
CID 167590110
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-[7-(2-methyl-2-morpholin-4-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 146273341
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-[7-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]imidazo[1,2-a]pyridin-3-yl]benzamide
CID 146273359
N-cyclopropyl-2-(difluoromethoxy)-6-methoxy-4-[7-[(1-methylpyrazol-3-yl)methoxy]imidazo[1,2-a]pyridin-3-yl]benzamide
CID 146275382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate (CID 146273336) is tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate is COc1cc(-c2cnc3cc(OCC4(F)CN(C(=O)OC(C)(C)C)C4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1.
What is the InChIKey of tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is VKCDEVPPOLKJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O6/c1-27(2,3)41-26(37)34-13-28(31,14-34)15-39-18-7-8-35-19(12-32-22(35)11-18)16-9-20(38-4)23(21(10-16)40-25(29)30)24(36)33-17-5-6-17/h7-12,17,25H,5-6,13-15H2,1-4H3,(H,33,36).
What are the key properties of tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 576.57 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 146273336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).